3D structures mapped by conservation among orthologs

[ Domain: "FMN-binding split barrel 2" // Trypsin_1 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL273264		IC50	=	150.0	nM	347.38	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	Homo sapiens	CHEMBL3404294	cell-based format
CHEMBL3403524		IC50	=	300.0	nM	334.72	N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1	Homo sapiens	CHEMBL3404294	cell-based format
CHEMBL3403525		IC50	=	600.0	nM	363.37	COC(=O)c1ccc2cc(OC(=O)c3ccc(NC(=N)N)cc3)ccc2c1	Homo sapiens	CHEMBL3404294	cell-based format
CHEMBL550687		IC50	=	820.0	nM	300.27	N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	Homo sapiens	CHEMBL3404294	cell-based format
CHEMBL273264		Ki	=	25.0	nM	347.38	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	Homo sapiens	CHEMBL3389934	single protein format
CHEMBL3780434		Ki	=	160.0	nM	449.6	COCC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL191881		Ki	=	188.0	nM	426.56	CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N	Homo sapiens	CHEMBL3389934	single protein format
CHEMBL3781354		Ki	=	230.0	nM	435.57	N=C(N)c1cccc(N2CC(CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL3780273		Ki	=	350.0	nM	498.65	CS(=O)(=O)NC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL3780548		Ki	=	380.0	nM	538.7	N=C(N)c1cccc(N2CC(NC(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL3780036		Ki	=	430.0	nM	525.7	N=C(N)c1cccc(N2CC(COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL3781673		Ki	=	440.0	nM	574.75	N=C(N)c1cccc(N2CC(NS(=O)(=O)Cc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL3781349		Ki	=	480.0	nM	419.57	CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL3780005		Ki	=	520.0	nM	560.72	N=C(N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	Homo sapiens	CHEMBL3782552	cell-based format
CHEMBL3403520		Ki	=	590.0	nM	494.58	CCc1cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2cn(C)cn2)cc2c(C)coc12	Homo sapiens	CHEMBL3404299	single protein format
CHEMBL3781784		Ki	=	880.0	nM	421.55	N=C(N)c1cccc(N2CC(O)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1	Homo sapiens	CHEMBL3782552	cell-based format